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Molecule
1-Iodododecane
CAS: 4292-19-7 · C12H25I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4292-19-7
- Molecular Formula
- C12H25I
- Molecular Mass
- 296.24 g/mol
Identifiers
CAS Registry Number
4292-19-7
SMILES
CCCCCCCCCCCCI
InChI Key
GCDPERPXPREHJF-UHFFFAOYSA-N
InChI
InChI=1S/C12H25I/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
Names and Synonyms
- 1-Iodododecane Synonym
- Dodecane, 1-iodo- Synonym
- 1-Iodododecane Synonym
- Dodecyl iodide Synonym
- Lauryl iodide Synonym
- n-Dodecyl iodide Synonym
- 1-Dodecyl iodide Synonym
- NSC 9285 Synonym
- Iodododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.24 g/mol | CAS Common Chemistry |
| 296.236 g/mol | RDKit | |
| Boiling Point | 298.2 °C | CAS Common Chemistry |
| Canonical SMILES | ICCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H25I/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCDPERPXPREHJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.3 °C | CAS Common Chemistry |
| Name | 1-Iodododecane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.342300000000005 | RDKit |
| 5.3423 | RDKit | |
| 5.85 | chempirical lib | |
| Molar Refractivity | 70.73100000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 296.1000988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 296.24 g/mol. Edit any field — others recompute live.
